NP-MRD: Showing NP-Card for alpha-Amyrin (NP0026152)

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Record Information

Version

2.0

Created at

2021-06-19 18:05:12 UTC

Updated at

2021-08-20 00:00:08 UTC

NP-MRD ID

NP0026152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Amyrin

Provided By

JEOL Database JEOL Logo

Description

Alpha-amyrin is also known as α-amyrine or viminalol. alpha-Amyrin is found in Acalypha wilkesiana, Acer triflorum, Achillea millefolium, Aconitum septentrionale, Adenia cissampeloides, Adhatoda vasica , Aesculus hippocastanum, Ajuga chamaepitys, Albizia lebbeck , Aleurites moluccanus, Alibertia edulis, Alibertia macrophylla, Alstonia scholaris, Anadenanthera colubrina, Anchietea pyrifolia, Apocynum androsaemifolium, Arabidopsis thaliana, Aralia leschenaultii, Arbutus unedo, Ardisia elliptica, Arisaema flavum, Arnica lanceolata, Artemisia annua, Artemisia apiacea, Artemisia argyi, Artemisia douglasiana, Artemisia eriopoda, Artemisia feddei, Artemisia giraldii, Artemisia igniaria, Artemisia mongolica, Artemisia phaeolepis, Artemisia roxburghiana, Asclepias speciosa, Asclepias syriaca, Aster poliothamnus, Aster tongolensis, Austroderia toetoe, Baccharoides anthelmintica, Bejaranoa semistriata, Boswellia neglecta, Boswellia sacra, Boswellia serrata, Bothriocline amplifolia, Brachylaena ramiflora, Bryonia dioica, Bursera graveolens, Bursera penicillata, Bursera simaruba, Cajanus cajan, Calendula officinalis, Calophyllum verticillatum, Calotropis procera, Camellia japonica, Camellia oleifera, Canarium album, Canarium strictum, Canarium zeylanicum, Carissa carandas , Cassia javanica, Catharanthus roseus , Cecropia pachystachya, Centaurea africana, Centaurea aspera, Centaurea benedicta, Centaurea cuneifolia, Centaurea iberica, Centaurea ptosimopappoides, Centrapalus pauciflorus, Chenopodium quinoa, Chrysolaena platensis, Chrysolaena propinqua, Chuquiraga ulicina, Cicer arietinum, Citrullus colocynthis, Citrus aurantium, Citrus trifoliata, Commiphora kataf, Convolvulus arvensis, Costus tonkinensis, Craibiodendron yunnanense, Crepis capillaris, Crotone hieronymi, Cuscuta reflexa, Cyanthillium cinereum, Cynara cardunculus, Cyphostemma juttae, Decalepsis hamiltonii, Dichrostachys cinerea, Diospyros mollis, Diospyros wallichii, Dorstenia bahiensis, Inula cappa , Echinops ritro, Eclipta alba, Eclipta prostrata, Ehretia monopyrena, Elaeagnus angustifolia, Eremanthus veadeiroensis, Erica andevalensis, Erigeron canadensis, Tabernaemontana divaricata, Erythroxylum rimosum, Eschenbachia blinii, Euphorbia aphylla, Euphorbia bivonae, Euphorbia characias, Euphorbia cyparissias, Euphorbia esula, Euphorbia nicaeensis, Euphorbia piscatoria, Euphorbia pseudocactus, Euphorbia trigona, Ferula marmarica, Ficus cordata, Ficus pandurata, Ficus pumila, Ficus sarmentosa, Ficus septica, Ficus virens, Moghania macrophylla, Gaillardia aristata, Gentiana lutea, Gentiana macrophylla, Gerbera jamesonii, Gladiolus italicus, Guilandina bonduc, Gustavia longifolia, Gynura japonica, Haldina cordifolia, Helianthus annuus, Helianthus radula, Helminthotheca comosa, Hieracium gymnocephalum, Hippophae rhamnoides, Hololepis pedunculata, Hoslundia opposita, Hoya australis, Hoya naumannii, Mesosphaerum suaveolens, Ilex aquifolium, Ilex latifolia, Inula japonica, Iris germanica, Isodon rubescens, Ixeridium gracile, Ixeris chinensis, Ixeris japonica, Ixora coccinea, Jasminum azoricum, Kalanchoe pinnata, Khaya senegalensis, Kielmeyera pumila, Lactuca sativa, Lactuca tatarica, Lantana camara, Lantana strigocamara, Leontodon filii, Licania pyrifolia, Ligularia veitchiana, Linum scabrellum, Liriodendron tulipifera, Malva parviflora , Mangifera indica, Marsdenia oreophila, Marsdenia tinctoria, Maytenus salicifolia, Melastoma malabathricum, Mikania micrantha, Mirabilis jalapa, Mitchella repens, Fleroya stipulosa, Moringa oleifera , Moringa peregrina , Moringa stenopetala , Morus alba, Morus cathayana, Nassauvia lagascae, Nerium oleander, Nierembergia hippomanica, Odontadenia macrantha, Opuntia ficus-indica, Oryza coarctata, Otanthus maritimus, Pachylaena atriplicifolia, Packera hartiana, Papaver rhoeas, Parahancornia fasciculata, Parkinsonia aculeata, Patrinia rupestris, Pavetta indica, Pelargonium hortorum, Pergularia daemia, Pergularia tomentosa, Periploca calophylla, Periploca laevigata, Cryptolepis nigrescens, Phytolacca americana, Picris hieracioides, Plectranthus ornatus, Pleurostylia opposita, Pluchea carolinensis, Plumbago zeylanica , Plumeria obtusa, Populus tremuloides, Pouteria caimito, Pouteria torta, Protium heptaphyllum, Protium heptaphylum, Protium kleinii, Psorospermum androsaemifolium, Pulicaria incisa, Rhizophora mucronata, Rhododendron ferrugineum, Rhododendron formosanum, Rubus idaeus, Salvia amplexicaulis, Salvia caespitosa, Salvia cyanescens, Salvia farinacea, Salvia glutinosa, Salvia lanata, Salvia montbretii, Salvia multicaulis, Salvia nemorosa, Salvia pomifera, Salvia rosmarinus, Salvia sclarea, Salvia tomentosa, Salvia verticillata, Sambucus chinensis, Sambucus nigra, Sapium ellipticum, Sapium haematospermum, Sarracenia flava, Saussurea medusa, Saussurea pricei, Saussurea superba, Scapholeberis mucronata, Semialarium mexicanum, Senecio racemosus, Senecio superandinus, Senna italica, Senna petersiana, Senna siamea, Senna villosa, Sesamum indicum, Shorea robusta, Sideritis canariensis, Sideritis candicans, Sideritis dendro-chahorra, Sideritis lotsyi, Sideritis taurica, Sinacalia tangutica, Siphoneugena densiflora, Smyrnium olusatrum, Solidago chilensis, Sonchus asper, Sorbus aucuparia, Sorbus decora, Sorghum bicolor, Stereocaulon azoreum, Stizolophus coronopifolius, Streptocaulon juventas, Strychnos spinosa, Swertia corymbosa, Symphoricarpos albus, Symphyotrichum subulatum, Tabebuia rosea, Tabernaemontana catharinensis, Tabernaemontana glandulosa, Tabernaemontana laeta, Tabernaemontana markgrafiana, Tabernaemontana ventricosa, Tanacetum argenteum, Tanacetum densum, Tanacetum vulgare, Taraxacum japonicum, Taraxacum officinale, Tecoma stans, Terminalia brasiliensis, Teucrium chamaedrys, Teucrium divaricatum, Teucrium heterophyllum, Tevenotica persica, Tilia tomentosa, Toona ciliata, Tovomita brasiliensis, Trattinnickia aspera, Trichodesma indicum, Tripterygium wilfordii, Vaccinium myrtillus, Vaccinium uliginosum, Vernonanthura squamulosa, Vernonia incana, Viburnum furcatum, Viburnum jucundum, Viburnum opulus, Viburnum wrightii, Pentanema indicum, Vitis vinifera, Volkameria inermis and Zea mays. alpha-Amyrin was first documented in 2020 (PMID: 34306805). Based on a literature review a significant number of articles have been published on Alpha-amyrin (PMID: 33808384) (PMID: 34365946) (PMID: 34273756) (PMID: 34243603) (PMID: 34201790) (PMID: 34096170).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192120053D          

 81 85  0  0  0  0            999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3758    3.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0718    4.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8623    4.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2758    4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.7510    5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.1188    2.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5254    1.3844    2.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2627    1.9092    1.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.6926    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5926    2.7194    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.1107   -3.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -0.2884   -5.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7612   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6630   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.3181   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.9063   -6.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.0824   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.7503   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    3.4619   -4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.8480   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    5.2398   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    4.2340   -5.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    5.4888   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    4.0799   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    4.3031   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.3964   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    4.9581   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.5606   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.1115   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    1.1750    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2899   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0255   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.4411   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0639   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3621   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4163    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1299    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.4718    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4672    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.1195    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.3339    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.7308    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.4280    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.8077    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0157    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.8100    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.6907    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4965    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.3916    5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0557    4.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.2687    5.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.5782    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.5589    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9760    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.9738    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.4034    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5271    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.7349   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    3.7389    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.0195   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  7  1  0  0  0  0
 31  2  1  0  0  0  0
  7  6  1  0  0  0  0
 17 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 31  1  0  0  0  0
 11 10  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 17 19  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 29 30  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  1  0  0  0
  6  5  1  0  0  0  0
 23 24  1  1  0  0  0
  5  3  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 21 22  1  0  0  0  0
 29 11  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
 31 81  1  6  0  0  0
 14 15  1  0  0  0  0
 16 57  1  6  0  0  0
 17 26  1  0  0  0  0
 26 73  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  3 36  1  6  0  0  0
  2 35  1  1  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 21 65  1  6  0  0  0
 22 66  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306192120053D          

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 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
FSLPMRQHCOLESF-SFMCKYFRSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.856074101853444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.98080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-amyrin

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.354  -0.183  -4.444  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.721   1.296  -4.237  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.226   1.935  -5.558  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.428   1.200  -6.165  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.615   3.397  -5.322  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.436   4.201  -4.801  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.801   3.638  -3.508  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.527   4.418  -3.318  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.737   3.886  -2.301  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.130   3.413  -0.976  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.634   1.933  -0.963  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.904   1.040  -0.809  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.018   1.534  -2.308  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.068   0.688  -2.352  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.707   0.009  -1.178  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.976   0.221   0.168  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746  -0.365   1.437  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.169   0.226   1.603  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.902  -1.906   1.248  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.339  -2.653   2.506  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.424  -2.376   3.694  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.929  -3.072   4.833  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.246  -0.862   4.014  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.498  -0.276   4.695  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.101  -0.751   5.060  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.829  -0.119   2.692  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.525   1.384   2.856  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.263   1.909   1.654  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.421   1.693   0.274  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.593   2.719   0.189  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.519   2.111  -3.634  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.529  -0.288  -5.157  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.203  -0.761  -4.818  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.063  -0.663  -3.506  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.563   1.318  -3.541  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.414   1.906  -6.297  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.233   1.082  -5.432  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.829   1.750  -7.023  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.147   0.208  -6.532  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.459   3.462  -4.625  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.957   3.848  -6.262  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.754   5.240  -4.644  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.678   4.234  -5.596  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.335   5.489  -3.188  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.104   4.080  -2.455  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.177   4.303  -4.194  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.705   3.396  -2.449  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.957   4.958  -2.217  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.875   3.561  -0.183  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.327   4.112  -0.739  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.405   1.175   0.152  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.672   1.290  -1.542  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.690  -0.026  -0.933  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.515   0.441  -3.313  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.751  -1.064  -1.400  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.740   0.362  -1.139  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.083  -0.416   0.106  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.191   1.130   2.213  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.861  -0.472   2.080  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.643   0.467   0.650  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.624  -2.119   0.451  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.945  -2.334   0.919  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.338  -3.731   2.297  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.379  -2.428   2.766  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.438  -2.808   3.473  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.977  -4.016   4.604  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.423   0.810   4.811  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.630  -0.691   5.702  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.419  -0.497   4.155  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.289  -1.392   5.930  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.860  -1.056   4.631  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.008   0.269   5.443  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.140  -0.578   2.431  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.095   1.559   3.741  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.432   1.976   3.008  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.478   2.974   1.809  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.229   1.403   1.695  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.374   2.527   0.920  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.074   2.735  -0.792  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.263   3.739   0.409  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.287   2.019  -4.381  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2   31    3    1   35                                             
CONECT    3    4    5    2   36                                             
CONECT    4    3   37   38   39                                             
CONECT    5    6    3   40   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7   31    6    8    9                                             
CONECT    8    7   44   45   46                                             
CONECT    9   10    7   47   48                                             
CONECT   10   11    9   49   50                                             
CONECT   11   10   12   13   29                                             
CONECT   12   11   51   52   53                                             
CONECT   13   31   11   14                                                  
CONECT   14   13   15   54                                                  
CONECT   15   16   14   55   56                                             
CONECT   16   17   29   15   57                                             
CONECT   17   16   19   18   26                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   23   22   20   65                                             
CONECT   22   21   66                                                       
CONECT   23   21   26   24   25                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   70   71   72                                             
CONECT   26   27   23   17   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   76   77                                             
CONECT   29   28   30   16   11                                             
CONECT   30   29   78   79   80                                             
CONECT   31    7    2   13   81                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3758    3.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0718    4.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8623    4.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2758    4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.7510    5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.1188    2.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5254    1.3844    2.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.9092    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.6926    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5926    2.7194    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.1107   -3.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -0.2884   -5.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7612   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6630   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.3181   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.9063   -6.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.0824   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.7503   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    3.4619   -4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.8480   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    5.2398   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    4.2340   -5.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    5.4888   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    4.0799   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    4.3031   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.3964   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    4.9581   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.5606   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.1115   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    1.1750    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2899   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0255   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.4411   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0639   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3621   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4163    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1299    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.4718    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4672    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.1195    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.3339    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.7308    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.4280    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.8077    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0157    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.8100    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.6907    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4965    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.3916    5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0557    4.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.2687    5.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.5782    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.5589    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9760    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.9738    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.4034    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5271    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.7349   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    3.7389    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.0195   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  7  1  0
 31  2  1  0
  7  6  1  0
 17 16  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 31  1  0
 11 10  1  0
 21 23  1  0
 23 26  1  0
 17 19  1  0
  3  4  1  0
 10  9  1  0
  7  8  1  1
  9  7  1  0
 29 30  1  6
 16 29  1  0
 17 18  1  1
  6  5  1  0
 23 24  1  1
  5  3  1  0
 23 25  1  0
  3  2  1  0
 11 12  1  1
 13 11  1  0
 16 15  1  0
 21 22  1  0
 29 11  1  0
  2  1  1  0
 13 14  2  0
 31 81  1  6
 14 15  1  0
 16 57  1  6
 17 26  1  0
 26 73  1  6
 19 20  1  0
 20 21  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  3 36  1  6
  2 35  1  1
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 19 61  1  0
 19 62  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 21 65  1  6
 22 66  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 20 63  1  0
 20 64  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol	ChEBI
5alpha-Urs-12-en-3beta-ol	ChEBI
alpha-Amyrenol	ChEBI
alpha-Amyrine	ChEBI
Urs-12-ene-3beta-ol	ChEBI
Viminalol	ChEBI
5a-Urs-12-en-3b-ol	Generator
5Α-urs-12-en-3β-ol	Generator
a-Amyrenol	Generator
Α-amyrenol	Generator
a-Amyrine	Generator
Α-amyrine	Generator
Urs-12-ene-3b-ol	Generator
Urs-12-ene-3β-ol	Generator
a-Amyrin	Generator
Α-amyrin	Generator
Urs-12-en-3beta-ol	PhytoBank
Urs-12-en-3β-ol	PhytoBank
(3beta)-Urs-12-en-3-ol	PhytoBank
(3β)-Urs-12-en-3-ol	PhytoBank
3beta-Hydroxyurs-12-ene	PhytoBank
3β-Hydroxyurs-12-ene	PhytoBank
alpha-Amirin	PhytoBank
α-Amirin	PhytoBank
alpha-Amyrin	PhytoBank

Chemical Formula

C₃₀H₅₀O

Average Mass

426.7290 Da

Monoisotopic Mass

426.38617 Da

IUPAC Name

(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

α-amyrin

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

InChI Key

FSLPMRQHCOLESF-SFMCKYFRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acalypha wilkesiana	LOTUS Database	35616633
Acer triflorum	LOTUS Database	35616633
Achillea alexandri-regis Bornm.& Rudski	KNApSAcK Database	22123792
Achillea millefolium	LOTUS Database	35616633
Aconitum septentrionale	LOTUS Database	35616633
Adenia cissampeloides	LOTUS Database	35616633
Adhatoda vasica	Plant	KNApSAcK
Aesculus hippocastanum	LOTUS Database	35616633
Ajania fruticulosa	KNApSAcK Database	22123792
Ajuga chamaepitys	LOTUS Database	35616633
Albizia lebbeck	Plant	KNApSAcK
Aleurites moluccanus	LOTUS Database	35616633
Alibertia edulis	LOTUS Database	35616633
Alibertia macrophylla	LOTUS Database	35616633
Alstonia Alstonia scholaris	LOTUS Database	35616633
Alstonia boonei	KNApSAcK Database	22123792
Anadenanthera colubrina	LOTUS Database	35616633
Anchietea pyrifolia	LOTUS Database	35616633
Angelica archangelica	KNApSAcK Database	22123792
Apocynum androsaemifolium	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Aralia leschenaultii	LOTUS Database	35616633
Arbutus unedo	LOTUS Database	35616633
Ardisia elliptica	LOTUS Database	35616633
Ardisia solanacea	KNApSAcK Database	22123792
Arisaema flavum	LOTUS Database	35616633
Arnica lanceolata	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia apiacea	LOTUS Database	35616633
Artemisia argyi	LOTUS Database	35616633
Artemisia douglasiana	LOTUS Database	35616633
Artemisia eriopoda	LOTUS Database	35616633
Artemisia feddei	LOTUS Database	35616633
Artemisia giraldii	LOTUS Database	35616633
Artemisia igniaria	LOTUS Database	35616633
Artemisia mongolica	LOTUS Database	35616633
Artemisia phaeolepis	LOTUS Database	35616633
Artemisia roxburghiana	LOTUS Database	35616633
Artemisia vulgaris	KNApSAcK Database	22123792
Asclepias speciosa	LOTUS Database	35616633
Asclepias syriaca	LOTUS Database	35616633
Aster poliothamnus	LOTUS Database	35616633
Aster tongolensis	LOTUS Database	35616633
Austroderia toetoe	LOTUS Database	35616633
Baccharoides anthelmintica	LOTUS Database	35616633
Balanophora elongata	KNApSAcK Database	22123792
Bejaranoa semistriata	LOTUS Database	35616633
Boswellia neglecta	LOTUS Database	35616633
Boswellia sacra	LOTUS Database	35616633
Boswellia serrata	LOTUS Database	35616633
Bothriocline amplifolia	LOTUS Database	35616633
Brachylaena ramiflora	LOTUS Database	35616633
Bryonia dioica	LOTUS Database	35616633
Buddleja madagascariensis	KNApSAcK Database	22123792
Bursera graveolens	LOTUS Database	35616633
Bursera penicillata	LOTUS Database	35616633
Bursera simaruba	LOTUS Database	35616633
Cajanus cajan	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Calophyllum verticillatum	LOTUS Database	35616633
Calotropis gigantea	KNApSAcK Database	22123792
Calotropis procera	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Camellia oleifera	LOTUS Database	35616633
Canarium album	LOTUS Database	35616633
Canarium strictum	LOTUS Database	35616633
Canarium zeylanicum	LOTUS Database	35616633
Carissa carandas	Plant	KNApSAcK
Cassia javanica	LOTUS Database	35616633
Catharanthus roseus	Plant	KNApSAcK
Cecropia pachystachya	LOTUS Database	35616633
Centaurea africana	LOTUS Database	35616633
Centaurea aspera	LOTUS Database	35616633
Centaurea benedicta	LOTUS Database	35616633
Centaurea cineraria L.	KNApSAcK Database	22123792
Centaurea cuneifolia	LOTUS Database	35616633
Centaurea iberica	LOTUS Database	35616633
Centaurea ptosimopappoides	LOTUS Database	35616633
Centrapalus pauciflorus	LOTUS Database	35616633
Chenopodium quinoa	LOTUS Database	35616633
Chiococca alba	KNApSAcK Database	22123792
Chrysolaena platensis	LOTUS Database	35616633
Chrysolaena propinqua	LOTUS Database	35616633
Chuquiraga ulicina	LOTUS Database	35616633
Cicer arietinum	LOTUS Database	35616633
Citrullus colocynthis	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Citrus trifoliata	LOTUS Database	35616633
Commiphora kataf	LOTUS Database	35616633
Convolvulus arvensis	LOTUS Database	35616633
Cornus officinalis	KNApSAcK Database	22123792
Costus tonkinensis	LOTUS Database	35616633
Craibiodendron yunnanense	LOTUS Database	35616633
Crepis capillaris (L.) Wallr.	LOTUS Database	35616633
Croton zambesicus	KNApSAcK Database	22123792
Crotone hieronymi	-	KNApSAcK
Cuscuta reflexa	LOTUS Database	35616633
Cyanthillium cinereum	LOTUS Database	35616633
Cynara cardunculus	LOTUS Database	35616633
Cyphostemma juttae	LOTUS Database	35616633
Decalepsis hamiltonii	-	KNApSAcK
Dichrostachys cinerea	LOTUS Database	35616633
Dictamnus hispanicus	KNApSAcK Database	22123792
Diospyros cordifolia	KNApSAcK Database	22123792
Diospyros cornii	KNApSAcK Database	22123792
Diospyros ebenum	KNApSAcK Database	22123792
Diospyros kaki	KNApSAcK Database	22123792
Diospyros kirkii	KNApSAcK Database	22123792
Diospyros mafiensis	KNApSAcK Database	22123792
Diospyros maingayi	KNApSAcK Database	22123792
Diospyros melanoxylon	KNApSAcK Database	22123792
Diospyros mespiliformis	KNApSAcK Database	22123792
Diospyros mollis	LOTUS Database	35616633
Diospyros montana	KNApSAcK Database	22123792
Diospyros natalensis	KNApSAcK Database	22123792
Diospyros sylvatica	KNApSAcK Database	22123792
Diospyros wallichii	LOTUS Database	35616633
Dorstenia bahiensis	LOTUS Database	35616633
Duhaldea cappa	Plant	KNApSAcK
Duranta plumieri	KNApSAcK Database	22123792
Echinops ritro	LOTUS Database	35616633
Eclipta alba	LOTUS Database	35616633
Eclipta prostrata	LOTUS Database	35616633
Ehretia buxifolia	KNApSAcK Database	22123792
Ehretia monopyrena	LOTUS Database	35616633
Elaeagnus angustifolia	LOTUS Database	35616633
Enkianthus cernuus	KNApSAcK Database	22123792
Epigaea asiatica	KNApSAcK Database	22123792
Eremanthus veadeiroensis	LOTUS Database	35616633
Erica andevalensis	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Eriolaena hookeriana	KNApSAcK Database	22123792
Ervatamia coronaria	LOTUS Database	35616633
Erythroxylum coca	KNApSAcK Database	22123792
Erythroxylum rimosum	Plant	KNApSAcK
Eschenbachia blinii	LOTUS Database	35616633
Eupatorium macrocephalum Lee.	KNApSAcK Database	22123792
Euphorbia aphylla	LOTUS Database	35616633
Euphorbia bivonae	LOTUS Database	35616633
Euphorbia characias	LOTUS Database	35616633
Euphorbia cyparissias	LOTUS Database	35616633
Euphorbia esula	LOTUS Database	35616633
Euphorbia hirta	KNApSAcK Database	22123792
Euphorbia nicaeensis	LOTUS Database	35616633
Euphorbia piscatoria	LOTUS Database	35616633
Euphorbia pseudocactus	LOTUS Database	35616633
Euphorbia trigona	LOTUS Database	35616633
Ferula marmarica	LOTUS Database	35616633
Ficus cordata	LOTUS Database	35616633
Ficus pandurata	LOTUS Database	35616633
Ficus pumila	LOTUS Database	35616633
Ficus sarmentosa	LOTUS Database	35616633
Ficus septica	LOTUS Database	35616633
Ficus variegata	KNApSAcK Database	22123792
Ficus virens	LOTUS Database	35616633
Flemingia macrophylla	-	KNApSAcK
Gaillardia aristata	LOTUS Database	35616633
Gentiana lutea	JEOL database	Toriumi, Y., et al, Chem. Pharm. Bull. 51, 89 (2003)
Gentiana macrophylla	LOTUS Database	35616633
Gentiana scabra	KNApSAcK Database	22123792
Gentiana straminea	KNApSAcK Database	22123792
Gerbera jamesonii	LOTUS Database	35616633
Gladiolus italicus	LOTUS Database	35616633
Glycine max	KNApSAcK Database	22123792
Gonocaryum calleryanum	KNApSAcK Database	22123792
Guilandina bonduc	LOTUS Database	35616633
Gustavia longifolia	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Haldina cordifolia	LOTUS Database	35616633
Helianthus annuus	LOTUS Database	35616633
Helianthus radula	LOTUS Database	35616633
Helminthotheca comosa	LOTUS Database	35616633
Hemidesmus indicus	KNApSAcK Database	22123792
Hieracium gymnocephalum	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Hololepis pedunculata	LOTUS Database	35616633
Hoslundia opposita	LOTUS Database	35616633
Hoya australis	LOTUS Database	35616633
Hoya naumannii	LOTUS Database	35616633
Humulus lupulus	KNApSAcK Database	22123792
Hyptis suaveolens	LOTUS Database	35616633
Ilex aquifolium	LOTUS Database	35616633
Ilex asprella	KNApSAcK Database	22123792
Ilex latifolia	LOTUS Database	35616633
Ilex pubescens	KNApSAcK Database	22123792
Inula cappa	KNApSAcK Database	22123792
Inula japonica	LOTUS Database	35616633
Iris germanica	LOTUS Database	35616633
Iris germanica L.	KNApSAcK Database	22123792
Isodon rubescens	LOTUS Database	35616633
Ixeridium gracile	LOTUS Database	35616633
Ixeris chinensis	LOTUS Database	35616633
Ixeris japonica	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Jasminum azoricum L.	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Khaya senegalensis	LOTUS Database	35616633
Kielmeyera pumila	LOTUS Database	35616633
Lactuca sativa	LOTUS Database	35616633
Lactuca tatarica	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Lantana strigocamara	LOTUS Database	35616633
Lavandula canariensis	KNApSAcK Database	22123792
Leontodon filii	LOTUS Database	35616633
Leucothoe grayana Max.	KNApSAcK Database	22123792
Licania pyrifolia	LOTUS Database	35616633
Ligularia veitchiana	LOTUS Database	35616633
Linum scabrellum	Plant	KNApSAcK
Liriodendron tulipifera	LOTUS Database	35616633
Malva parviflora	Plant	KNApSAcK
Mangifera indica	LOTUS Database	35616633
Marsdenia oreophila	LOTUS Database	35616633
Marsdenia tinctoria	LOTUS Database	35616633
Marsypianthes chamaedrys	KNApSAcK Database	22123792
Maytenus salicifolia	LOTUS Database	35616633
Melastoma malabathricum	LOTUS Database	35616633
Mikania micrantha	LOTUS Database	35616633
Mirabilis jalapa	LOTUS Database	35616633
Mitchella repens	LOTUS Database	35616633
Mitragyna stipulosa	LOTUS Database	35616633
Moringa oleifera	Plant	KNApSAcK
Moringa peregrina	Plant	KNApSAcK
Moringa stenopetala	Plant	KNApSAcK
Morus alba	LOTUS Database	35616633
Morus cathayana	LOTUS Database	35616633
Nassauvia lagascae	LOTUS Database	35616633
Nerium oleander	LOTUS Database	35616633
Nierembergia hippomanica	LOTUS Database	35616633
Ocimum basilicum	KNApSAcK Database	22123792
Odontadenia macrantha	LOTUS Database	35616633
Olea europaea	KNApSAcK Database	22123792
Opuntia ficus-indica	LOTUS Database	35616633
Oryza coarctata	LOTUS Database	35616633
Otanthus maritimus	LOTUS Database	35616633
Pachylaena atriplicifolia	LOTUS Database	35616633
Packera hartiana	LOTUS Database	35616633
Papaver rhoeas	LOTUS Database	35616633
Parahancornia fasciculata	LOTUS Database	35616633
Parkinsonia aculeata	LOTUS Database	35616633
Patrinia rupestris	LOTUS Database	35616633
Pavetta indica	LOTUS Database	35616633
Pelargonium hortorum	LOTUS Database	35616633
Pergularia daemia	LOTUS Database	35616633
Pergularia tomentosa	LOTUS Database	35616633
Periploca calophylla	LOTUS Database	35616633
Periploca laevigata	LOTUS Database	35616633
Periploca nigrescens	LOTUS Database	35616633
Phytolacca americana	LOTUS Database	35616633
Picris hieracioides	LOTUS Database	35616633
Pieris japonica D.Don.	KNApSAcK Database	22123792
Plectranthus ornatus	LOTUS Database	35616633
Pleurostylia opposita	LOTUS Database	35616633
Pluchea carolinensis	LOTUS Database	35616633
Plumbago zeylanica	Plant	KNApSAcK
Plumeria obtusa	LOTUS Database	35616633
Populus tremula L.	KNApSAcK Database	22123792
Populus tremuloides	LOTUS Database	35616633
Pouteria caimito	LOTUS Database	35616633
Pouteria torta	LOTUS Database	35616633
Protium heptaphyllum	LOTUS Database	35616633
Protium heptaphylum	-	KNApSAcK
Protium kleinii	LOTUS Database	35616633
Prunus avium	KNApSAcK Database	22123792
Psorospermum androsaemifolium	LOTUS Database	35616633
Psychotria adenophylla	KNApSAcK Database	22123792
Pulicaria incisa	LOTUS Database	35616633
Rhizophora mucronata	LOTUS Database	35616633
Rhododendron ferrugineum	LOTUS Database	35616633
Rhododendron formosanum	LOTUS Database	35616633
Rubus idaeus	LOTUS Database	35616633
Salvia amplexicaulis	LOTUS Database	35616633
Salvia amplexicaulis Lam.	KNApSAcK Database	22123792
Salvia caespitosa	LOTUS Database	35616633
Salvia cyanescens	LOTUS Database	35616633
Salvia farinacea	LOTUS Database	35616633
Salvia glutinosa	LOTUS Database	35616633
Salvia lanata	LOTUS Database	35616633
Salvia montbretii	LOTUS Database	35616633
Salvia multicaulis	LOTUS Database	35616633
Salvia nemorosa	LOTUS Database	35616633
Salvia pomifera	LOTUS Database	35616633
Salvia rosmarinus	LOTUS Database	35616633
Salvia sclarea	LOTUS Database	35616633
Salvia tomentosa	LOTUS Database	35616633
Salvia verticillata	LOTUS Database	35616633
Sambucus chinensis	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Sapium ellipticum	LOTUS Database	35616633
Sapium haematospermum	LOTUS Database	35616633
Sarracenia flava	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Saussurea pricei	LOTUS Database	35616633
Saussurea superba	LOTUS Database	35616633
Scapholeberis mucronata	LOTUS Database	35616633
Schinus terebinthus	KNApSAcK Database	22123792
Semialarium mexicanum	LOTUS Database	35616633
Senecio chionophilus	KNApSAcK Database	22123792
Senecio racemosus	LOTUS Database	35616633
Senecio superandinus	LOTUS Database	35616633
Senecio viravira	KNApSAcK Database	22123792
Senna italica	LOTUS Database	35616633
Senna petersiana	LOTUS Database	35616633
Senna siamea	LOTUS Database	35616633
Senna villosa	LOTUS Database	35616633
Sesamum indicum	LOTUS Database	35616633
Shorea robusta	LOTUS Database	35616633
Sideritis argosphacelus var. spicata	KNApSAcK Database	22123792
Sideritis canariensis	LOTUS Database	35616633
Sideritis candicans	LOTUS Database	35616633
Sideritis candicans var.eriocephala	KNApSAcK Database	22123792
Sideritis dendro-chahorra	LOTUS Database	35616633
Sideritis discolor	KNApSAcK Database	22123792
Sideritis kuegleriana	KNApSAcK Database	22123792
Sideritis lotsyi	LOTUS Database	35616633
Sideritis lotsyi var. mascaensis	KNApSAcK Database	22123792
Sideritis taurica	LOTUS Database	35616633
Sideritis tenoi	KNApSAcK Database	22123792
Sinacalia tangutica	LOTUS Database	35616633
Siphoneugena densiflora	LOTUS Database	35616633
Smyrnium olusatrum	LOTUS Database	35616633
Solenostemma argel	KNApSAcK Database	22123792
Solidago chilensis	LOTUS Database	35616633
Sonchus arvensis	KNApSAcK Database	22123792
Sonchus asper	LOTUS Database	35616633
Sorbus aucuparia	LOTUS Database	35616633
Sorbus decora	LOTUS Database	35616633
Sorghum bicolor	LOTUS Database	35616633
Stereocaulon azoreum	LOTUS Database	35616633
Stizolophus coronopifolius	LOTUS Database	35616633
Streptocaulon juventas	LOTUS Database	35616633
Strychnos potatorum	KNApSAcK Database	22123792
Strychnos spinosa	LOTUS Database	35616633
Swertia corymbosa	LOTUS Database	35616633
Symphoricarpos albus	LOTUS Database	35616633
Symphyotrichum subulatum	LOTUS Database	35616633
Tabebuia rosea	LOTUS Database	35616633
Tabernaemontana catharinensis	LOTUS Database	35616633
Tabernaemontana glandulosa	LOTUS Database	35616633
Tabernaemontana laeta Mart.	LOTUS Database	35616633
Tabernaemontana markgrafiana	LOTUS Database	35616633
Tabernaemontana ventricosa	LOTUS Database	35616633
Tanacetum argenteum	LOTUS Database	35616633
Tanacetum densum	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Taraxacum japonicum	LOTUS Database	35616633
Taraxacum officinale	LOTUS Database	35616633
Tecoma stans	LOTUS Database	35616633
Terminalia brasiliensis	Plant	KNApSAcK
Teucrium chamaedrys	LOTUS Database	35616633
Teucrium divaricatum	LOTUS Database	35616633
Teucrium heterophyllum	LOTUS Database	35616633
Tevenotica persica	-	KNApSAcK
Thevetia peruviana	KNApSAcK Database	22123792
Tilia tomentosa	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Tovomita brasiliensis	LOTUS Database	35616633
Trattinnickia aspera	LOTUS Database	35616633
Trichodesma indicum	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633
Vaccinium myrtillus	LOTUS Database	35616633
Vaccinium uliginosum	LOTUS Database	35616633
Vepris punctata	KNApSAcK Database	22123792
Vernonanthura squamulosa	LOTUS Database	35616633
Vernonia incana	LOTUS Database	35616633
Viburnum furcatum	LOTUS Database	35616633
Viburnum jucundum	LOTUS Database	35616633
Viburnum opulus	LOTUS Database	35616633
Viburnum wrightii	LOTUS Database	35616633
Vicoa indica	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Volkameria inermis	LOTUS Database	35616633
Zanthoxylum armatum	KNApSAcK Database	22123792
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	186.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	493.76 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0001 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.636 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	6.9	ALOGPS
logP	7.39	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.98 m³·mol⁻¹	ChemAxon
Polarizability	53.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Amyrin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

10213

Good Scents ID

rw1384271

References

General References

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Chung PY, Gan MY, Chin BY: Pentacyclic triterpenoids as antibiofilm agents against methicillin-resistant and biofilm-forming Staphylococcus aureus (MRSA). Curr Pharm Biotechnol. 2021 Aug 5. pii: CPB-EPUB-117113. doi: 10.2174/1389201022666210806092643. [PubMed:34365946 ]
Wu S, Zhang F, Xiong W, Molnar I, Liang J, Ji A, Wang C, Wang S, Liu Z, Wu R, Duan L: An Unexpected Oxidosqualene Cyclase Active Site Architecture in the Iris tectorum Multifunctional alpha-Amyrin Synthase. ACS Catal. 2020 Aug 21;10(16):9515-9520. doi: 10.1021/acscatal.0c03231. Epub 2020 Aug 4. [PubMed:34306805 ]
Zhou J, Hu T, Liu Y, Tu L, Song Y, Lu Y, Zhang Y, Tong Y, Zhao Y, Su P, Wu X, Huang L, Gao W: Cytochrome P450 catalyses the 29-carboxyl group formation of celastrol. Phytochemistry. 2021 Jul 15;190:112868. doi: 10.1016/j.phytochem.2021.112868. [PubMed:34273756 ]
Neto SF, Prada AL, Achod LDR, Torquato HFV, Lima CS, Paredes-Gamero EJ, Silva de Moraes MO, Lima ES, Sosa EH, de Souza TP, Amado JRR: alpha-amyrin-loaded nanocapsules produce selective cytotoxic activity in leukemic cells. Biomed Pharmacother. 2021 Jul;139:111656. doi: 10.1016/j.biopha.2021.111656. Epub 2021 May 8. [PubMed:34243603 ]
Sharonova N, Nikitin E, Terenzhev D, Lyubina A, Amerhanova S, Bushmeleva K, Rakhmaeva A, Fitsev I, Sinyashin K: Comparative Assessment of the Phytochemical Composition and Biological Activity of Extracts of Flowering Plants of Centaurea cyanus L., Centaurea jacea L. and Centaurea scabiosa L. Plants (Basel). 2021 Jun 23;10(7). pii: plants10071279. doi: 10.3390/plants10071279. [PubMed:34201790 ]
Ertas A, Firat M, Yener I, Akdeniz M, Yigitkan S, Bakir D, Cakir C, Abdullah Yilmaz M, Ozturk M, Kolak U: Phytochemical Fingerprints and Bioactivities of Ripe Disseminules (Fruit-Seeds) of Seventeen Gundelia (Kenger-Kereng Dikeni) Species from Anatolia with Chemometric Approach. Chem Biodivers. 2021 Aug;18(8):e2100207. doi: 10.1002/cbdv.202100207. Epub 2021 Jun 22. [PubMed:34096170 ]
Seethapathy GS, Wold CW, Ravikumar K, de Boer HJ, Wangensteen H: Ethnopharmacology, biological activities and chemical compounds of Canarium strictum: An important resin-yielding medicinal tree in India. Fitoterapia. 2021 Jul;152:104920. doi: 10.1016/j.fitote.2021.104920. Epub 2021 May 11. [PubMed:33984435 ]
da Cruz Albino R, Braz MM, Bizzo HR, Santana da Silva RV, Leitao SG, Ribeiro de Oliveira D: Amazonian medicinal smokes: Chemical analysis of Burseraceae pitch (breu) oleoresin smokes and insights into their use on headache. J Ethnopharmacol. 2021 Aug 10;276:114165. doi: 10.1016/j.jep.2021.114165. Epub 2021 Apr 28. [PubMed:33932517 ]
Vilkickyte G, Raudone L: Optimization, Validation and Application of HPLC-PDA Methods for Quantification of Triterpenoids in Vaccinium vitis-idaea L. Molecules. 2021 Mar 16;26(6). pii: molecules26061645. doi: 10.3390/molecules26061645. [PubMed:33809511 ]
Asteggiano A, Occhipinti A, Capuzzo A, Mecarelli E, Aigotti R, Medana C: Quali-Quantitative Characterization of Volatile and Non-Volatile Compounds in Protium heptaphyllum (Aubl.) Marchand Resin by GC-MS Validated Method, GC-FID and HPLC-HRMS(2). Molecules. 2021 Mar 7;26(5). pii: molecules26051447. doi: 10.3390/molecules26051447. [PubMed:33800018 ]
Zigolo MA, Goytia MR, Poma HR, Rajal VB, Irazusta VP: Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools. Sci Total Environ. 2021 Aug 10;781:146400. doi: 10.1016/j.scitotenv.2021.146400. Epub 2021 Mar 17. [PubMed:33794459 ]
Giacoman-Martinez A, Alarcon-Aguilar FJ, Zamilpa A, Huang F, Romero-Nava R, Roman-Ramos R, Almanza-Perez JC: alpha-Amyrin induces GLUT4 translocation mediated by AMPK and PPARdelta/gamma in C2C12 myoblasts. Can J Physiol Pharmacol. 2021 Sep;99(9):935-942. doi: 10.1139/cjpp-2021-0027. Epub 2021 Feb 17. [PubMed:33596122 ]
Akhtar MF, Khan K, Saleem A, Baig MMFA, Rasul A, Abdel-Daim MM: Chemical characterization and anti-arthritic appraisal of Monotheca buxifolia methanolic extract in Complete Freund's Adjuvant-induced arthritis in Wistar rats. Inflammopharmacology. 2021 Apr;29(2):393-408. doi: 10.1007/s10787-020-00783-7. Epub 2021 Jan 2. [PubMed:33386491 ]
Toriumi, Y., et al. (2003). Toriumi, Y., et al, Chem. Pharm. Bull. 51, 89 (2003). Chem. Pharm. Bull..

Showing NP-Card for alpha-Amyrin (NP0026152)

MOL for NP0026152 (alpha-Amyrin)

3D MOL for NP0026152 (alpha-Amyrin)

3D SDF for NP0026152 (alpha-Amyrin)

3D-SDF for NP0026152 (alpha-Amyrin)

PDB for NP0026152 (alpha-Amyrin)

3D PDB for NP0026152 (alpha-Amyrin)

SMILES for NP0026152 (alpha-Amyrin)

INCHI for NP0026152 (alpha-Amyrin)

Structure for NP0026152 (alpha-Amyrin)

3D Structure for NP0026152 (alpha-Amyrin)